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Spectroscopic Raman characterization of rutherfordine: a combined DFT and experimental study

AutorBonales, L.; Colmenero, Francisco ; Cobos, Joaquín ; Timón, Vicente
Fecha de publicación7-jun-2016
EditorRoyal Society of Chemistry (Great Britain)
CitaciónPhysical Chemistry Chemical Physics 18: 16575-16584 (2016)
ResumenA rutherfordine mineral was studied by means of Raman spectroscopy combined with first principle calculations based on the density functional theory (DFT) method. The pseudopotential of a uranium atom was generated and its performance was evaluated for a series of uranium-containing minerals. The structure of rutherfordine was determined for two symmetries (Pmmn and Imm2) and the resulting lattice parameters, bond lengths, bond angles, and X-ray powder diffractogram were found to be in very good agreement with experimental values. The Raman spectrum was experimentally determined in the range 0-1700 cm and calculated using density functional perturbation theory. The non-scaled theoretical wavenumbers also agreed with the experimental values, and therefore a detailed interpretation of the theoretical spectra allowed us to assign the Raman bands found in the experimental spectrum. © the Owner Societies 2016
Descripción10 pags., 5 figs., 6 tabs.
Versión del editorhttp://doi.org/10.1039/c6cp01510g
Identificadoresdoi: 10.1039/c6cp01510g
issn: 1463-9076
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